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Molecule
(2E)-3-[3,5-Bis(1,1-Dimethylethyl)-4-Hydroxyphenyl]-2-Cyano-2-Propenethioamide
CAS: 148741-30-4 · C18H24N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 148741-30-4
- Molecular Formula
- C18H24N2OS
- Molecular Mass
- 316.47 g/mol
Identifiers
CAS Registry Number
148741-30-4
SMILES
CC(C)(C)c1cc(/C=C(C#N)C(=N)S)cc(C(C)(C)C)c1O
InChI Key
XRZYELWZLNAXGE-KPKJPENVSA-N
InChI
InChI=1S/C18H24N2OS/c1-17(2,3)13-8-11(7-12(10-19)16(20)22)9-14(15(13)21)18(4,5)6/h7-9,21H,1-6H3,(H2,20,22)/b12-7+
Names and Synonyms
- (2E)-3-[3,5-Bis(1,1-Dimethylethyl)-4-Hydroxyphenyl]-2-Cyano-2-Propenethioamide Systematic Name
- 2-Propenethioamide, 3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-cyano-, (2E)- Synonym
- 2-Propenethioamide, 3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-cyano-, (E)- Synonym
- (2E)-3-[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-cyano-2-propenethioamide Synonym
- AG 879 Synonym
- Tyrphostin AG 879 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.47 g/mol | CAS Common Chemistry |
| 316.4700000000001 g/mol | RDKit | |
| 316.463 g/mol | chempirical lib | |
| Canonical SMILES | N#CC(=CC=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C)C(=S)N | CAS Common Chemistry |
| InChI | InChI=1S/C18H24N2OS/c1-17(2,3)13-8-11(7-12(10-19)16(20)22)9-14(15(13)21)18(4,5)6/h7-9,21H,1-6H3,(H2,20,22)/b12-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=XRZYELWZLNAXGE-KPKJPENVSA-N | CAS Common Chemistry |
| Name | (2E)-3-[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-cyano-2-propenethioamide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.87 Ų | RDKit |
| 69.53 Ų | chempirical lib | |
| LogP | 4.801250000000004 | RDKit |
| 4.8013 | RDKit | |
| 4.34 | chempirical lib | |
| Molar Refractivity | 95.80950000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 316.16093438799993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 316.47 g/mol. Edit any field — others recompute live.
